Information card for entry 4079764

Structure parameters

• Formula: C24 H41 Ca I O4
• Calculated formula: C24 H41 Ca I O4
• SMILES: I[Ca]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)c1cc(cc(c1)C)C
• Title of publication: Synthesis and Molecular Structures of Meta-Substituted Arylcalcium Iodides
• Authors of publication: Köhler, Mathias; Langer, Jens; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8647
• a: 13.3143 ± 0.0009 Å
• b: 12.0557 ± 0.0009 Å
• c: 16.2773 ± 0.0012 Å
• α: 90°
• β: 91.975 ± 0.003°
• γ: 90°
• Cell volume: 2611.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No